Gaussian 09 GINC-KIMIK2133 CBGUSER 000088015 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 106.12519999999999 0 1 AuxInfo=1/0/N:6,7,4,5,3,2,1/E:(1,2)/rA:18SNCCCCCHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s3;s4;s4;s2;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23695.inp" -scrdir="/scratch/" chk=000088015.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 3 5 3 4 10 6 7 5 8 9 11 12 13 14 15 16 17 18 1.8301 1.8047 1.4761 1.4698 1.0187 1.531 1.532 1.5195 1.0975 1.0949 1.0945 1.0931 1.0964 1.0967 1.0968 1.0963 1.0968 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 3 3 4 1 1 1 2 2 6 2 2 2 5 5 8 1 1 1 4 4 11 3 3 3 13 13 14 3 3 3 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 4 10 10 2 6 7 6 7 7 5 8 9 8 9 9 4 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 93.3579 107.4716 111.2323 110.4346 107.7289 109.3379 109.4393 109.9744 110.0648 110.2507 108.1485 110.4727 109.9539 110.892 110.3979 106.9851 103.7632 109.1375 111.1867 111.4207 112.065 109.1606 111.6118 110.8688 111.8123 107.201 107.9339 107.1832 112.5217 110.9528 111.3356 107.2023 107.5955 106.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 5 5 5 3 3 3 4 4 4 10 10 10 3 3 3 10 10 10 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 2 2 2 8 8 8 9 9 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 2 6 7 4 11 12 1 6 7 1 6 7 5 8 9 5 8 9 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 11 12 1 11 12 1 11 12 4.2627 123.7526 -115.3933 20.7641 -98.1178 141.4108 -29.4132 -148.4977 89.8452 -150.4085 90.507 -31.1502 47.0923 -74.4383 167.7039 168.588 47.0574 -70.8004 61.2438 -179.3201 -59.7736 179.3385 -61.2254 58.3212 -59.1152 60.3209 179.8674 58.9212 179.0281 -61.9623 -59.2882 60.8187 179.8283 179.2193 -60.6738 58.3357 -41.9487 75.3525 -162.0007 79.3226 -163.3763 -40.7294 -162.2831 -44.9819 77.6649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 107 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 11205 LenC2= 2314 LenP2D= 8315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.84D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00326 0.00361 0.00704 0.01190 0.03849 0.04310 0.04766 0.05511 0.05553 0.05590 0.05647 0.05690 0.06338 0.06867 0.08201 0.08587 0.09052 0.10542 0.10954 0.11722 0.13661 0.15647 0.15951 0.16003 0.16030 0.16102 0.16140 0.17925 0.18819 0.21415 0.24427 0.27979 0.29460 0.30108 0.33390 0.33950 0.34015 0.34041 0.34046 0.34053 0.34115 0.34221 0.34255 0.34390 0.34492 0.37218 0.44521 RFO step: Lambda=-1.16322219D-07. 1 2 3 0.00141072 0.00000134 0.00000000 0.00000447 0.00000438 0.00000438 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3.67774 3.59038 2.80589 2.79067 1.94400 2.90497 2.92834 2.90979 2.11005 2.08939 2.07968 2.08133 2.08721 2.09504 2.08067 2.08589 2.09592 2.08707 1.60772 1.96486 1.97022 2.00951 1.78734 1.91650 1.88465 1.92468 1.98979 1.95257 1.83027 1.99320 1.91074 1.90554 1.93709 1.88726 1.82409 1.89626 1.89429 1.94389 1.96532 1.93496 1.94047 1.92263 1.91825 1.88152 1.90274 1.89732 1.93834 1.92024 1.94035 1.89921 1.87902 1.88513 0.15223 2.19694 -1.95302 0.32551 -1.75133 2.42632 -0.65024 -2.68910 1.38063 -2.96182 1.28251 -0.93094 0.94597 -1.13918 3.02534 -3.04516 1.15287 -0.96579 1.09952 -3.09900 -1.00882 3.05635 -1.14218 0.94801 -0.99279 1.09187 -3.10113 1.08243 -3.09691 -1.00938 -0.89100 1.21285 -2.98281 -3.08987 -0.98602 1.10151 -0.72749 1.31681 -2.78018 1.41542 -2.82346 -0.63727 -2.78908 -0.74477 1.44142 0.00002 0.00001 0.00007 -0.00002 0.00003 -0.00001 0.00005 0.00007 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00003 0.00003 0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00046 -0.00042 0.00014 -0.00002 0.00003 0.00018 0.00020 0.00020 0.00005 0.00004 0.00005 0.00008 0.00001 0.00003 0.00002 0.00000 0.00003 0.00002 0.00011 0.00029 -0.00022 -0.00005 0.00033 0.00015 0.00024 -0.00031 -0.00022 -0.00011 0.00012 0.00007 -0.00029 0.00018 -0.00021 0.00011 -0.00001 0.00033 -0.00002 0.00006 -0.00008 -0.00025 -0.00020 0.00003 -0.00011 0.00020 0.00002 0.00007 -0.00023 0.00000 -0.00007 0.00020 0.00008 0.00002 -0.00141 -0.00153 -0.00143 0.00086 0.00063 0.00075 0.00167 0.00147 0.00205 0.00161 0.00140 0.00199 -0.00123 -0.00157 -0.00155 -0.00125 -0.00159 -0.00157 -0.00037 -0.00022 -0.00019 -0.00006 0.00008 0.00012 -0.00070 -0.00055 -0.00052 -0.00126 -0.00116 -0.00117 -0.00169 -0.00159 -0.00160 -0.00099 -0.00088 -0.00090 -0.00008 0.00034 -0.00001 0.00017 0.00059 0.00024 0.00030 0.00072 0.00037 0.00006 0.00008 0.00011 -0.00011 0.00000 -0.00007 0.00004 0.00010 -0.00011 -0.00001 -0.00004 -0.00002 -0.00006 -0.00009 -0.00002 -0.00007 -0.00008 -0.00002 0.00002 0.00046 0.00032 0.00052 0.00004 -0.00003 -0.00026 0.00002 0.00008 0.00012 0.00006 0.00017 0.00020 -0.00028 -0.00016 0.00001 0.00015 0.00000 -0.00020 -0.00016 0.00010 0.00010 0.00006 -0.00020 -0.00014 0.00008 0.00011 0.00010 -0.00005 -0.00019 -0.00001 0.00015 0.00011 0.00001 -0.00060 -0.00056 -0.00060 0.00015 0.00026 0.00025 0.00082 0.00082 0.00057 -0.00067 -0.00067 -0.00092 -0.00082 -0.00061 -0.00088 0.00060 0.00082 0.00055 -0.00050 -0.00049 -0.00058 -0.00045 -0.00044 -0.00054 -0.00023 -0.00022 -0.00032 0.00077 0.00081 0.00068 0.00084 0.00087 0.00075 0.00064 0.00067 0.00055 0.00036 0.00037 0.00046 0.00044 0.00045 0.00054 0.00017 0.00018 0.00027 -0.00039 -0.00033 0.00025 -0.00014 0.00002 0.00011 0.00025 0.00030 -0.00006 0.00003 0.00000 0.00006 -0.00005 -0.00006 0.00001 -0.00008 -0.00005 0.00000 0.00015 0.00077 0.00011 0.00050 0.00038 0.00012 -0.00003 -0.00029 -0.00014 0.00001 0.00018 0.00023 -0.00009 -0.00009 -0.00037 0.00012 0.00015 0.00033 -0.00022 -0.00010 0.00002 -0.00015 -0.00014 -0.00018 -0.00026 0.00029 0.00013 0.00017 -0.00027 -0.00019 -0.00008 0.00036 0.00019 0.00003 -0.00201 -0.00210 -0.00202 0.00101 0.00089 0.00100 0.00249 0.00228 0.00262 0.00094 0.00073 0.00107 -0.00204 -0.00218 -0.00243 -0.00064 -0.00078 -0.00102 -0.00087 -0.00071 -0.00077 -0.00051 -0.00036 -0.00042 -0.00093 -0.00077 -0.00083 -0.00049 -0.00035 -0.00049 -0.00085 -0.00071 -0.00085 -0.00035 -0.00021 -0.00035 0.00028 0.00071 0.00045 0.00061 0.00104 0.00078 0.00047 0.00090 0.00064 3.67734 3.59005 2.80614 2.79053 1.94402 2.90507 2.92859 2.91010 2.10999 2.08942 2.07968 2.08139 2.08716 2.09498 2.08068 2.08581 2.09587 2.08707 1.60787 1.96563 1.97033 2.01001 1.78772 1.91663 1.88462 1.92438 1.98965 1.95259 1.83045 1.99343 1.91065 1.90545 1.93672 1.88737 1.82424 1.89660 1.89407 1.94378 1.96534 1.93481 1.94033 1.92246 1.91799 1.88180 1.90287 1.89750 1.93807 1.92005 1.94026 1.89956 1.87921 1.88516 0.15022 2.19484 -1.95504 0.32652 -1.75044 2.42732 -0.64775 -2.68682 1.38325 -2.96088 1.28324 -0.92987 0.94392 -1.14136 3.02292 -3.04581 1.15209 -0.96681 1.09866 -3.09972 -1.00959 3.05584 -1.14254 0.94759 -0.99372 1.09110 -3.10196 1.08194 -3.09726 -1.00987 -0.89185 1.21214 -2.98366 -3.09022 -0.98623 1.10116 -0.72721 1.31753 -2.77973 1.41603 -2.82242 -0.63649 -2.78861 -0.74387 1.44206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000019 0.005323 0.001411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.385010e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 3 5 3 4 10 6 7 5 8 9 11 12 13 14 15 16 17 18 1.9462 1.8999 1.4848 1.4768 1.0287 1.5372 1.5496 1.5398 1.1166 1.1057 1.1005 1.1014 1.1045 1.1086 1.101 1.1038 1.1091 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 3 3 4 1 1 1 2 2 6 2 2 2 5 5 8 1 1 1 4 4 11 3 3 3 13 13 14 3 3 3 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 4 10 10 2 6 7 6 7 7 5 8 9 8 9 9 4 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 92.1156 112.5783 112.8851 115.1366 102.407 109.8076 107.9825 110.2758 114.0065 111.8742 104.8666 114.2019 109.4773 109.1797 110.9869 108.1318 104.5124 108.648 108.535 111.3765 112.6048 110.865 111.1806 110.1588 109.9075 107.803 109.0191 108.7087 111.0589 110.0218 111.1736 108.8164 107.6599 108.0099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 5 5 5 3 3 3 4 4 4 10 10 10 3 3 3 10 10 10 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 2 2 2 8 8 8 9 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 2 6 7 4 11 12 1 6 7 1 6 7 5 8 9 5 8 9 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 11 12 1 11 12 1 11 8.7221 125.8755 -111.8998 18.6503 -100.344 139.018 -37.2562 -154.0742 79.1044 -169.6997 73.4823 -53.3391 54.2 -65.2705 173.3394 -174.475 66.0545 -55.3356 62.9981 -177.5599 -57.801 175.1158 -65.4421 54.3168 -56.8828 62.5593 -177.6818 62.0184 -177.44 -57.8333 -51.0505 69.4911 -170.9022 -177.0365 -56.4949 63.1118 -41.6822 75.4478 -159.2927 81.0977 -161.7723 -36.5128 -159.8023 -42.6723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.12519999999999 AuxInfo=1/0/N:6,7,4,5,3,2,1/E:(1,2)/rA:18SNCCCCCHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s3;s4;s4;s2;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.678325 0.000000 1.830125 1.476085 0.000000 2.621147 1.469774 2.375242 0.000000 1.804678 2.420797 2.644452 1.519468 0.000000 2.747512 2.463048 1.530967 3.664833 3.767196 0.000000 2.750015 2.465259 1.531996 3.161237 3.680537 2.512870 0.000000 2.989019 2.119667 2.745547 1.097458 2.168529 4.214679 2.979970 0.000000 3.603270 2.111239 3.331909 1.094878 2.160374 4.451470 4.148470 1.762155 0.000000 3.548244 1.018670 2.074995 2.059950 3.313929 2.933160 2.500671 2.347755 2.481960 0.000000 2.397874 2.814097 3.177498 2.172870 1.094472 3.945446 4.463725 3.070822 2.430167 3.766800 0.000000 2.424409 3.372013 3.551026 2.179831 1.093138 4.766931 4.332327 2.427459 2.641839 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0.000000 3.093931 2.186222 2.832256 1.116590 2.178864 4.308441 3.020012 0.000000 3.718876 2.119470 3.411728 1.105657 2.193846 4.538127 4.201087 1.799347 0.000000 3.655079 1.028721 2.109728 2.128313 3.342443 2.836399 2.761660 2.599730 2.461494 0.000000 2.481552 2.781009 3.316254 2.194868 1.100518 4.131382 4.559798 3.088900 2.453868 3.704475 0.000000 2.480579 3.357273 3.651101 2.210831 1.101393 4.898562 4.358245 2.418917 2.719228 4.241881 1.813183 0.000000 3.072320 3.444669 2.193163 4.589221 4.536774 1.104504 2.797986 5.012494 5.467928 3.845934 4.808341 5.410305 0.000000 3.859242 2.782408 2.183315 4.220496 4.701379 1.108647 2.829302 4.711302 4.868739 2.724771 4.916806 5.704676 1.788239 0.000000 3.002926 2.686704 2.174410 3.886129 3.826532 1.101044 3.508887 4.659703 4.508369 3.160749 3.738910 4.869039 1.795785 1.795682 0.000000 3.030835 2.765559 2.202024 2.922740 3.566054 3.518010 1.103806 2.367370 3.890330 2.993766 4.531748 3.941218 3.828127 3.821063 4.353034 0.000000 3.842981 2.890247 2.192785 3.789293 4.602353 2.782115 1.109114 3.605797 4.620652 2.704464 5.329939 5.279336 3.094774 2.599454 3.803162 1.799515 0.000000 2.992756 3.489242 2.203944 4.105046 4.334381 2.850186 1.104427 3.890873 5.154222 3.807882 5.138766 4.842835 2.643862 3.247711 3.838191 1.782639 1.790907 0.000000 2.8911919 1.9963296 1.6450017 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 11205 LenC2= 2311 LenP2D= 8234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.99D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -649.306641852908 -649.358753310677 -0.052111457768 -649.486393710068 -0.127640399392 -649.488651994193 -0.002258284125 -649.492986445901 -0.004334451708 -649.493014073715 -0.000027627814 -649.493023362899 -0.000009289183 -649.493012785656 0.000010577243 -649.493012947139 -0.000000161483 -649.493012933616 0.000000013524 -649.493012969132 -0.000000035516 -649.493012969551 -0.000000000419 -649.493012969570 -0.000000000019 -649.493012969573 -0.000000000003 -649.493012970 14 6.476313634022e+02 -2.343671160628e+03 6.399716613095e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13743383. IVT= 49986 IEndB= 49986 NGot= 4160749568 MDV= 4147945808 LenX= 4147945808 LenY= 4147935367 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54501327e-01 8.00244391e-01 3.03752727e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006405775 -0.042899089 0.015125112 0.014313719 -0.012020258 -0.010173664 -0.034695409 0.018204068 -0.006869887 0.013202352 0.016224289 -0.003215085 0.018472647 0.009944716 -0.009838916 -0.004363083 -0.001705675 -0.004860796 -0.006339203 -0.001290654 0.009161641 0.004883859 -0.001103949 0.013018532 0.004966288 0.004213964 -0.004114437 -0.006248001 0.008277617 -0.001093379 0.003016180 0.001114976 -0.004974369 0.003123607 -0.000795401 0.004192875 -0.002871274 -0.004922433 0.002895650 -0.003513669 0.006574304 -0.000281322 0.004706538 -0.000718750 -0.001359175 0.005577007 -0.000601224 0.002757562 -0.005367513 0.005506078 -0.003620699 -0.002458271 -0.004002577 0.003250357 0.042899089 0.010534066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -649.505161487402 -649.505182783967 -0.000021296565 -649.505182324741 0.000000459226 -649.505183196174 -0.000000871433 -649.505183212926 -0.000000016752 -649.505183214841 -0.000000001915 -649.505183214926 -0.000000000086 -649.505183214938 -0.000000000012 -649.505183214933 0.000000000005 -649.505183215 9 6.470577910871e+02 -2.324672463262e+03 6.309196458766e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13742607. IVT= 49986 IEndB= 49986 NGot= 4160749568 MDV= 4147945808 LenX= 4147945808 LenY= 4147935367 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.059752 -13.987669 -9.963984 -9.931637 -9.918776 -9.886510 -9.882019 -7.660686 -5.684015 -5.679898 -5.669311 -0.842855 -0.707587 -0.693841 -0.620046 -0.605022 -0.534428 -0.496774 -0.445266 -0.426701 -0.390809 -0.381762 -0.366558 -0.344730 -0.337840 -0.330929 -0.317882 -0.305287 -0.291412 -0.261812 -0.176329 -0.175427 -0.003199 0.026615 0.065940 0.103356 0.105473 0.116397 0.123679 0.134590 0.147341 0.159806 0.166220 0.174141 0.184436 0.191141 0.197622 0.205968 0.219629 0.231445 0.258283 0.272670 0.293404 0.301293 0.307428 0.317925 0.328723 0.346967 0.353363 0.381415 0.415023 0.454299 0.455814 0.473247 0.523843 0.555311 0.603132 0.655979 0.674693 0.714603 0.754618 0.788269 0.888954 0.908411 0.915527 0.944623 0.962168 1.003557 1.026583 1.064389 1.087920 1.110452 1.120996 1.134561 1.165586 1.207154 1.258912 1.345924 1.434253 5.171193 5.183860 5.246510 7.428071 22.470847 22.526781 22.626876 22.638422 22.641972 31.497542 191.666618 121.096230 22.048685 15.962505 15.959311 15.957399 15.956406 15.956061 18.392792 17.453655 17.459151 17.473544 1.695573 1.432164 1.826684 1.364394 1.750067 1.511252 1.713656 1.242460 1.006437 1.169951 1.061350 1.075512 1.118426 1.256899 1.119384 1.336359 1.215294 1.560510 1.779207 1.859473 1.718105 1.896218 2.028751 1.178433 1.355571 1.022051 1.179169 1.175526 1.233166 1.106012 1.341390 1.239765 0.959806 1.291941 1.133009 1.063136 1.227814 1.366121 1.365113 1.457687 1.269426 1.544954 1.547043 1.558453 1.408934 0.954902 1.740812 2.324180 2.425085 2.692756 2.130782 2.427066 2.182953 1.977646 2.419231 2.221800 2.611444 2.503480 2.346468 2.560831 2.428245 2.903518 3.069267 3.106537 2.881319 3.120116 2.871985 2.629043 2.625366 2.636659 2.678671 2.622446 2.589256 2.709645 2.998330 2.609911 2.919191 3.655787 13.885581 13.848745 13.877971 29.715493 57.411102 57.411209 57.382209 57.386508 57.386450 80.073100 495.181009 6.470577910871D+02 PT430.500S 2017-06-16T09:41:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N C C C C C H H H H H H H H H H H 0.255977 -0.257976 -0.171917 -0.387150 -0.704933 -0.641521 -0.677764 0.205825 0.239827 0.264238 0.276350 0.259868 0.209332 0.201818 0.250647 0.239010 0.204397 0.233968 0.00000 -9.88651 -9.88202 -7.66069 -5.68401 -5.67990 -5.66931 -0.84285 -0.70759 -0.69384 -0.62005 -0.60502 -0.53443 -0.49677 -0.44527 -0.42670 -0.39081 -0.38176 -0.36656 -0.34473 -0.33784 -0.33093 -0.31788 -0.30529 -0.29141 -0.26181 -0.17633 -0.17543 -0.00320 0.02662 0.06594 0.10336 0.10547 0.11640 0.12368 0.13459 0.14734 0.15981 0.16622 0.17414 0.18444 0.19114 0.19762 0.20597 0.21963 0.23144 0.25828 0.27267 0.29340 0.30129 0.30743 0.31792 0.32872 0.34697 0.35336 0.38142 0.41502 0.45430 0.45581 0.47325 0.52384 0.55531 0.60313 0.65598 0.67469 0.71460 0.75462 0.78827 0.88895 0.90841 0.91553 0.94462 0.96217 1.00356 1.02658 1.06439 1.08792 1.11045 1.12100 1.13456 1.16559 1.20715 1.25891 1.34592 1.43425 5.17119 5.18386 5.24651 7.42807 22.47085 22.52678 22.62688 22.63842 22.64197 31.49754 191.66662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.05975 -13.98767 -9.96398 -9.93164 -9.91878 -9.88651 -9.88202 -7.66069 -5.68401 -5.67990 -5.66931 -0.84285 -0.70759 -0.69384 -0.62005 -0.60502 -0.53443 -0.49677 -0.44527 -0.42670 -0.39081 -0.38176 -0.36656 -0.34473 -0.33784 -0.33093 -0.31788 -0.30529 -0.29141 -0.26181 -0.17633 -0.17543 -0.00320 0.02662 0.06594 0.10336 0.10547 0.11640 0.12368 0.13459 0.14734 0.15981 0.16622 0.17414 0.18444 0.19114 0.19762 0.20597 0.21963 0.23144 0.25828 0.27267 0.29340 0.30129 0.30743 0.31792 0.32872 0.34697 0.35336 0.38142 0.41502 0.45430 0.45581 0.47325 0.52384 0.55531 0.60313 0.65598 0.67469 0.71460 0.75462 0.78827 0.88895 0.90841 0.91553 0.94462 0.96217 1.00356 1.02658 1.06439 1.08792 1.11045 1.12100 1.13456 1.16559 1.20715 1.25891 1.34592 1.43425 5.17119 5.18386 5.24651 7.42807 22.47085 22.52678 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0.19596 -1.27444 -0.01096 0.03360 1.74055 0.31158 -0.93437 -0.69412 -1.16075 0.13420 -0.35801 0.09227 -0.25872 -0.39255 0.04120 0.03328 -0.03875 0.04424 -0.06302 0.05190 -0.08457 -0.12131 0.04816 -0.02988 0.00825 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74106 1.22733 0.97799 1.00847 1.07153 0.86989 1.78798 1.79553 1.81131 0.21305 0.21222 0.20929 0.55952 0.65174 0.86031 0.34186 0.57783 0.92668 1.15936 0.83101 0.83276 0.74941 0.90327 0.95023 1.19099 0.09874 0.15228 0.43490 1.17458 0.81404 0.72188 0.65384 0.83548 0.76288 0.87728 0.04522 0.10478 0.10546 1.17436 0.81428 0.73509 0.59939 0.81456 0.88615 0.92034 0.09863 0.12065 0.18855 1.17437 0.81420 0.72393 0.75386 0.84498 0.83441 0.95057 0.16270 0.09573 0.28727 1.17427 0.81425 0.72801 0.67274 0.89164 0.91538 0.89734 0.15685 0.21241 0.18772 1.17429 0.81429 0.72715 0.66256 0.90929 0.91189 0.87694 0.19821 0.22276 0.14983 0.51299 0.28901 0.51393 0.25643 0.50162 0.23467 0.51119 0.21947 0.51017 0.24366 0.50895 0.27705 0.50921 0.29499 0.50748 0.23828 0.51033 0.25573 0.50932 0.29289 0.50847 0.26037 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N C C C C C H H H H H H H H H H H 0.156416 -0.302954 -0.095434 -0.352006 -0.642014 -0.650619 -0.647209 0.197999 0.229641 0.263713 0.269339 0.246172 0.214005 0.195807 0.254238 0.233947 0.197792 0.231165 0.00000 5.35709259e-02 9.74463874e-01 1.38776647e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1362 2.4768 0.3527 2.5055 -46.1268 -52.3932 -54.1487 0.0973 0.2252 0.6003 4.7628 -1.5037 -3.2591 0.0973 0.2252 0.6003 5.0334 44.4370 -8.8103 -2.4539 7.9446 -3.1319 -0.3796 10.1542 -5.6675 1.5106 -604.9686 -373.6397 -253.3961 8.6552 -5.8143 11.2666 -4.0156 -4.2686 10.9030 -153.5757 -142.5429 -106.7358 -4.7757 -2.2154 4.6815 0 -649.5051832 2.539E-9 3.755E-5 3.5410314,-1.1179578,-2.4230737,0.0723471,0.1674461,0.4462908 C01 [X(C5H11N1S1)] 0.0535709 0.9744639 0.1387766 @ 0.000020375 -0.000007778 0.000029902 0.000069111 0.000083791 0.000055400 -0.000037794 -0.000105482 -0.000034153 -0.000052783 0.000088121 -0.000006212 0.000016656 -0.000054803 -0.000012022 -0.000044821 0.000004743 -0.000062002 -0.000036333 0.000042738 0.000100999 0.000007240 -0.000008310 -0.000008994 0.000000896 -0.000007426 -0.000008795 -0.000039075 0.000020523 -0.000011400 0.000022894 0.000030040 0.000011149 0.000000088 -0.000013675 0.000024140 0.000040487 -0.000002694 -0.000004200 0.000024040 -0.000001664 0.000008124 0.000038278 0.000004201 -0.000000568 -0.000010191 -0.000029041 -0.000029769 -0.000015120 -0.000027544 -0.000027423 -0.000003946 -0.000015740 -0.000024177 106.12519999999999 AuxInfo=1/0/N:6,7,4,5,3,2,1/E:(1,2)/rA:18SNCCCCCHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s3;s4;s4;s2;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000088015 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H11NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 106.12519999999999 0 1 AuxInfo=1/0/N:6,7,4,5,3,2,1/E:(1,2)/rA:18SNCCCCCHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s3;s4;s4;s2;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28702.inp" -scrdir="/scratch/" chk=000088015-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000088015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000063 0.035446 0.014639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.890313e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 397.1898710173 100 224 100 32 32 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.12519999999999 AuxInfo=1/0/N:6,7,4,5,3,2,1/E:(1,2)/rA:18SNCCCCCHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s3;s4;s4;s2;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.689612 0.000000 1.946175 1.484814 0.000000 2.728918 1.476761 2.463587 0.000000 1.899948 2.391365 2.769548 1.539797 0.000000 2.859770 2.479869 1.537242 3.762338 3.918242 0.000000 2.837430 2.545220 1.549608 3.213712 3.753461 2.557227 0.000000 3.093932 2.186222 2.832256 1.116589 2.178864 4.308441 3.020013 0.000000 3.718877 2.119470 3.411727 1.105657 2.193846 4.538126 4.201087 1.799347 0.000000 3.655079 1.028721 2.109728 2.128313 3.342443 2.836398 2.761660 2.599730 2.461494 0.000000 2.481552 2.781008 3.316254 2.194867 1.100518 4.131381 4.559798 3.088899 2.453868 3.704474 0.000000 2.480579 3.357273 3.651101 2.210831 1.101393 4.898562 4.358245 2.418917 2.719229 4.241882 1.813183 0.000000 3.072319 3.444669 2.193163 4.589221 4.536773 1.104505 2.797985 5.012493 5.467927 3.845934 4.808341 5.410305 0.000000 3.859241 2.782408 2.183315 4.220495 4.701379 1.108646 2.829301 4.711301 4.868739 2.724770 4.916805 5.704676 1.788239 0.000000 3.002926 2.686704 2.174410 3.886129 3.826532 1.101044 3.508887 4.659703 4.508369 3.160749 3.738910 4.869039 1.795786 1.795682 0.000000 3.030834 2.765559 2.202024 2.922739 3.566054 3.518010 1.103806 2.367370 3.890329 2.993766 4.531748 3.941218 3.828127 3.821062 4.353034 0.000000 3.842981 2.890248 2.192785 3.789293 4.602353 2.782115 1.109114 3.605798 4.620652 2.704464 5.329939 5.279336 3.094773 2.599453 3.803162 1.799515 0.000000 2.992755 3.489242 2.203944 4.105046 4.334381 2.850186 1.104427 3.890873 5.154222 3.807882 5.138766 4.842835 2.643861 3.247710 3.838191 1.782639 1.790908 0.000000 C5H11NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.12519999999999 AuxInfo=1/0/N:6,7,4,5,3,2,1/E:(1,2)/rA:18SNCCCCCHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s3;s4;s4;s2;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 2.8911923 1.9963300 1.6450019 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 11205 LenC2= 2311 LenP2D= 8234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.99D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 99 99 99 99 99 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -649.327321498928 -649.371067590209 -0.043746091281 -649.494141790125 -0.123074199916 -649.499275826196 -0.005134036071 -649.505128334933 -0.005852508737 -649.505167851260 -0.000039516327 -649.505182764227 -0.000014912968 -649.505183286420 -0.000000522193 -649.505234434494 -0.000051148074 -649.505234720606 -0.000000286111 -649.505234712768 0.000000007838 -649.505234732971 -0.000000020203 -649.505234733642 -0.000000000671 -649.505234733667 -0.000000000025 -649.505234733676 -0.000000000008 -649.505234734 15 6.470574634186e+02 -2.324671754246e+03 6.309191850769e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13742575. IVT= 49954 IEndB= 49954 NGot= 939524096 MDV= 926720368 LenX= 926720368 LenY= 926709927 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13738657. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.82D-15 1.75D-09 XBig12= 9.76D+01 4.68D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.82D-15 1.75D-09 XBig12= 1.37D+01 8.55D-01. 54 vectors produced by pass 2 Test12= 3.82D-15 1.75D-09 XBig12= 8.49D-02 5.43D-02. 54 vectors produced by pass 3 Test12= 3.82D-15 1.75D-09 XBig12= 2.51D-05 7.22D-04. 24 vectors produced by pass 4 Test12= 3.82D-15 1.75D-09 XBig12= 7.75D-10 3.64D-06. 3 vectors produced by pass 5 Test12= 3.82D-15 1.75D-09 XBig12= 4.22D-14 5.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 243 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.803 -0.381 75.192 -0.585 -1.392 62.518 146.932 -3.034 134.580 -0.917 -8.667 97.617 (Enter /mnt/data/applications/G09/g09/l716.exe) PT339.800S 2017-06-16T09:43:19.000+02:00 -88.05979 -13.98767 -9.96399 -9.93164 -9.91879 -9.88651 -9.88202 -7.66072 -5.68404 -5.67993 -5.66934 -0.84286 -0.70759 -0.69385 -0.62004 -0.60503 -0.53444 -0.49678 -0.44527 -0.42671 -0.39081 -0.38177 -0.36656 -0.34473 -0.33784 -0.33093 -0.31788 -0.30529 -0.29142 -0.26182 -0.17635 -0.17542 -0.00321 0.02660 0.06594 0.10335 0.10546 0.11639 0.12368 0.13458 0.14733 0.15981 0.16622 0.17414 0.18443 0.19114 0.19761 0.20597 0.21962 0.23144 0.25828 0.27266 0.29340 0.30128 0.30742 0.31795 0.32872 0.34695 0.35335 0.38141 0.41502 0.45428 0.45579 0.47324 0.52383 0.55527 0.60311 0.65592 0.67465 0.71458 0.75460 0.78828 0.88896 0.90840 0.91552 0.94462 0.96217 1.00354 1.02657 1.06439 1.08792 1.11045 1.12100 1.13456 1.16559 1.20713 1.25892 1.34592 1.43424 5.17118 5.18385 5.24648 7.42804 22.47084 22.52677 22.62687 22.63842 22.64197 31.49754 191.66658 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N C C C C C H H H H H H H H H H H 0.156393 -0.302917 -0.095663 -0.352155 -0.641868 -0.650550 -0.647091 0.198033 0.229651 0.263724 0.269328 0.246175 0.214006 0.195813 0.254230 0.233945 0.197775 0.231170 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S N C C C C C 0.156393 -0.039192 -0.095663 0.075529 -0.126365 0.013500 0.015799 0.00000 -1.98674338e-02 9.66474621e-01 1.92656290e-01 9.08030130e+01 -3.80782842e-01 7.51918922e+01 -5.84937337e-01 -1.39228611e+00 6.25179067e+01 -0.0035 -0.0034 -0.0014 11.6746 21.0346 28.9278 95.7704 205.2112 236.3703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 95.4992 205.2085 236.3623 258.5000 277.1640 314.1714 352.3053 388.7594 465.4600 483.8945 523.6532 609.4751 657.7404 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